1-[1-methyl-3-[[3-oxo-5-(pyridin-3-ylcarbamoylamino)-1-benzofuran-2-ylidene]methyl]pyrrolo[2,3-b]pyridin-4-yl]-N-[(3S)-pyrrolidin-3-yl]piperidine-4-carboxamide

C33H34N8O4 — CID 68986226

IUPAC1-[1-methyl-3-[[3-oxo-5-(pyridin-3-ylcarbamoylamino)-1-benzofuran-2-ylidene]methyl]pyrrolo[2,3-b]pyridin-4-yl]-N-[(3S)-pyrrolidin-3-yl]piperidine-4-carboxamide
SMILESCn1cc(C=C2Oc3ccc(NC(=O)Nc4cccnc4)cc3C2=O)c2c(N3CCC(C(=O)N[C@H]4CCNC4)CC3)ccnc21
InChIInChI=1S/C33H34N8O4/c1-40-19-21(15-28-30(42)25-16-22(4-5-27(25)45-28)38-33(44)39-23-3-2-10-34-17-23)29-26(7-12-36-31(29)40)41-13-8-20(9-14-41)32(43)37-24-6-11-35-18-24/h2-5,7,10,12,15-17,19-20,24,35H,6,8-9,11,13-14,18H2,1H3,(H,37,43)(H2,38,39,44)/t24-/m0/s1
InChIKeyCFAMCNMMZINOSQ-DEOSSOPVSA-N
MW606.69 g/mol
LogP3.92
Rot. Bonds6

About 1-[1-methyl-3-[[3-oxo-5-(pyridin-3-ylcarbamoylamino)-1-benzofuran-2-ylidene]methyl]pyrrolo[2,3-b]pyridin-4-yl]-N-[(3S)-pyrrolidin-3-yl]piperidine-4-carboxamide

1-[1-methyl-3-[[3-oxo-5-(pyridin-3-ylcarbamoylamino)-1-benzofuran-2-ylidene]methyl]pyrrolo[2,3-b]pyridin-4-yl]-N-[(3S)-pyrrolidin-3-yl]piperidine-4-carboxamide (PubChem CID 68986226) has the molecular formula C33H34N8O4 and a molecular weight of 606.69 g/mol. Its IUPAC name is 1-[1-methyl-3-[[3-oxo-5-(pyridin-3-ylcarbamoylamino)-1-benzofuran-2-ylidene]methyl]pyrrolo[2,3-b]pyridin-4-yl]-N-[(3S)-pyrrolidin-3-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[1-methyl-3-[[3-oxo-5-(pyridin-3-ylcarbamoylamino)-1-benzofuran-2-ylidene]methyl]pyrrolo[2,3-b]pyridin-4-yl]-N-[(3S)-pyrrolidin-3-yl]piperidine-4-carboxamide
PubChem CID68986226
Molecular FormulaC33H34N8O4
Molecular Weight606.69 g/mol
Exact Mass606.27
IUPAC Name1-[1-methyl-3-[[3-oxo-5-(pyridin-3-ylcarbamoylamino)-1-benzofuran-2-ylidene]methyl]pyrrolo[2,3-b]pyridin-4-yl]-N-[(3S)-pyrrolidin-3-yl]piperidine-4-carboxamide
SMILESCn1cc(C=C2Oc3ccc(NC(=O)Nc4cccnc4)cc3C2=O)c2c(N3CCC(C(=O)N[C@H]4CCNC4)CC3)ccnc21
InChIInChI=1S/C33H34N8O4/c1-40-19-21(15-28-30(42)25-16-22(4-5-27(25)45-28)38-33(44)39-23-3-2-10-34-17-23)29-26(7-12-36-31(29)40)41-13-8-20(9-14-41)32(43)37-24-6-11-35-18-24/h2-5,7,10,12,15-17,19-20,24,35H,6,8-9,11,13-14,18H2,1H3,(H,37,43)(H2,38,39,44)/t24-/m0/s1
InChIKeyCFAMCNMMZINOSQ-DEOSSOPVSA-N
XLogP3.92
TPSA142.51 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.69
LogP ≤ 53.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-methyl-3-[[3-oxo-5-(pyridin-3-ylcarbamoylamino)-1-benzofuran-2-ylidene]methyl]pyrrolo[2,3-b]pyridin-4-yl]-N-[(3S)-pyrrolidin-3-yl]piperidine-4-carboxamide?
The IUPAC name of 1-[1-methyl-3-[[3-oxo-5-(pyridin-3-ylcarbamoylamino)-1-benzofuran-2-ylidene]methyl]pyrrolo[2,3-b]pyridin-4-yl]-N-[(3S)-pyrrolidin-3-yl]piperidine-4-carboxamide (CID 68986226) is 1-[1-methyl-3-[[3-oxo-5-(pyridin-3-ylcarbamoylamino)-1-benzofuran-2-ylidene]methyl]pyrrolo[2,3-b]pyridin-4-yl]-N-[(3S)-pyrrolidin-3-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[1-methyl-3-[[3-oxo-5-(pyridin-3-ylcarbamoylamino)-1-benzofuran-2-ylidene]methyl]pyrrolo[2,3-b]pyridin-4-yl]-N-[(3S)-pyrrolidin-3-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-[1-methyl-3-[[3-oxo-5-(pyridin-3-ylcarbamoylamino)-1-benzofuran-2-ylidene]methyl]pyrrolo[2,3-b]pyridin-4-yl]-N-[(3S)-pyrrolidin-3-yl]piperidine-4-carboxamide is Cn1cc(C=C2Oc3ccc(NC(=O)Nc4cccnc4)cc3C2=O)c2c(N3CCC(C(=O)N[C@H]4CCNC4)CC3)ccnc21.
What is the InChIKey of 1-[1-methyl-3-[[3-oxo-5-(pyridin-3-ylcarbamoylamino)-1-benzofuran-2-ylidene]methyl]pyrrolo[2,3-b]pyridin-4-yl]-N-[(3S)-pyrrolidin-3-yl]piperidine-4-carboxamide?
The InChIKey is CFAMCNMMZINOSQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C33H34N8O4/c1-40-19-21(15-28-30(42)25-16-22(4-5-27(25)45-28)38-33(44)39-23-3-2-10-34-17-23)29-26(7-12-36-31(29)40)41-13-8-20(9-14-41)32(43)37-24-6-11-35-18-24/h2-5,7,10,12,15-17,19-20,24,35H,6,8-9,11,13-14,18H2,1H3,(H,37,43)(H2,38,39,44)/t24-/m0/s1.
What are the key properties of 1-[1-methyl-3-[[3-oxo-5-(pyridin-3-ylcarbamoylamino)-1-benzofuran-2-ylidene]methyl]pyrrolo[2,3-b]pyridin-4-yl]-N-[(3S)-pyrrolidin-3-yl]piperidine-4-carboxamide?
1-[1-methyl-3-[[3-oxo-5-(pyridin-3-ylcarbamoylamino)-1-benzofuran-2-ylidene]methyl]pyrrolo[2,3-b]pyridin-4-yl]-N-[(3S)-pyrrolidin-3-yl]piperidine-4-carboxamide has a molecular weight of 606.69 g/mol, XLogP of 3.92, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-methyl-3-[[3-oxo-5-(pyridin-3-ylcarbamoylamino)-1-benzofuran-2-ylidene]methyl]pyrrolo[2,3-b]pyridin-4-yl]-N-[(3S)-pyrrolidin-3-yl]piperidine-4-carboxamide is sourced from PubChem (CID 68986226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).